vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 10:27:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.461 0.259 0.481- 6 1.63 5 1.64 2 0.550 0.480 0.354- 6 1.64 8 1.64 3 0.323 0.365 0.688- 5 1.64 7 1.64 4 0.278 0.626 0.613- 18 0.97 7 1.66 5 0.327 0.246 0.575- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.592 0.340 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66 8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.335 0.116 0.646- 5 1.48 10 0.207 0.255 0.489- 5 1.48 11 0.659 0.253 0.328- 6 1.48 12 0.682 0.371 0.543- 6 1.49 13 0.109 0.492 0.739- 7 1.48 14 0.318 0.552 0.857- 7 1.48 15 0.411 0.689 0.302- 8 1.49 16 0.654 0.704 0.282- 8 1.49 17 0.550 0.692 0.501- 8 1.50 18 0.359 0.679 0.618- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.460585690 0.259254080 0.480780370 0.549719360 0.480147450 0.353816910 0.322878790 0.365238590 0.688130390 0.278183460 0.625526590 0.613402810 0.327399630 0.246071010 0.575395830 0.592317930 0.340066790 0.427696810 0.255286580 0.509291730 0.729132430 0.540690580 0.644248030 0.359158920 0.334861830 0.115834320 0.645856830 0.207234010 0.254609210 0.488643590 0.659347530 0.253385400 0.328027530 0.681618530 0.370936860 0.542615210 0.108517450 0.492188930 0.739247530 0.317623730 0.551953010 0.856899970 0.411231500 0.689209230 0.301552140 0.653552510 0.703812470 0.281968970 0.549979100 0.691558380 0.501212760 0.359057740 0.679185460 0.617518880 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46058569 0.25925408 0.48078037 0.54971936 0.48014745 0.35381691 0.32287879 0.36523859 0.68813039 0.27818346 0.62552659 0.61340281 0.32739963 0.24607101 0.57539583 0.59231793 0.34006679 0.42769681 0.25528658 0.50929173 0.72913243 0.54069058 0.64424803 0.35915892 0.33486183 0.11583432 0.64585683 0.20723401 0.25460921 0.48864359 0.65934753 0.25338540 0.32802753 0.68161853 0.37093686 0.54261521 0.10851745 0.49218893 0.73924753 0.31762373 0.55195301 0.85689997 0.41123150 0.68920923 0.30155214 0.65355251 0.70381247 0.28196897 0.54997910 0.69155838 0.50121276 0.35905774 0.67918546 0.61751888 position of ions in cartesian coordinates (Angst): 4.60585690 2.59254080 4.80780370 5.49719360 4.80147450 3.53816910 3.22878790 3.65238590 6.88130390 2.78183460 6.25526590 6.13402810 3.27399630 2.46071010 5.75395830 5.92317930 3.40066790 4.27696810 2.55286580 5.09291730 7.29132430 5.40690580 6.44248030 3.59158920 3.34861830 1.15834320 6.45856830 2.07234010 2.54609210 4.88643590 6.59347530 2.53385400 3.28027530 6.81618530 3.70936860 5.42615210 1.08517450 4.92188930 7.39247530 3.17623730 5.51953010 8.56899970 4.11231500 6.89209230 3.01552140 6.53552510 7.03812470 2.81968970 5.49979100 6.91558380 5.01212760 3.59057740 6.79185460 6.17518880 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1353 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3636321E+03 (-0.1433433E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2647.98779627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89904404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01149467 eigenvalues EBANDS = -275.32368176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.63209138 eV energy without entropy = 363.62059671 energy(sigma->0) = 363.62825983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.3604640E+03 (-0.3481553E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2647.98779627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89904404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146157 eigenvalues EBANDS = -635.77763143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.16810863 eV energy without entropy = 3.16664705 energy(sigma->0) = 3.16762143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9886256E+02 (-0.9852177E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2647.98779627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89904404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02175912 eigenvalues EBANDS = -734.66048945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69445186 eV energy without entropy = -95.71621097 energy(sigma->0) = -95.70170489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4563913E+01 (-0.4551502E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2647.98779627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89904404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03167696 eigenvalues EBANDS = -739.23432054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25836510 eV energy without entropy = -100.29004206 energy(sigma->0) = -100.26892408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8775731E-01 (-0.8771209E-01) number of electron 50.0000125 magnetization augmentation part 2.6716590 magnetization Broyden mixing: rms(total) = 0.22284E+01 rms(broyden)= 0.22274E+01 rms(prec ) = 0.27380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2647.98779627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89904404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03123058 eigenvalues EBANDS = -739.32163146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34612240 eV energy without entropy = -100.37735298 energy(sigma->0) = -100.35653260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8634472E+01 (-0.3087463E+01) number of electron 50.0000110 magnetization augmentation part 2.1098612 magnetization Broyden mixing: rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01 rms(prec ) = 0.13061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 1.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2751.07252193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67162656 PAW double counting = 3114.48114254 -3052.89915205 entropy T*S EENTRO = 0.01940632 eigenvalues EBANDS = -632.85551606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71165069 eV energy without entropy = -91.73105701 energy(sigma->0) = -91.71811946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8199151E+00 (-0.1850987E+00) number of electron 50.0000108 magnetization augmentation part 2.0223936 magnetization Broyden mixing: rms(total) = 0.48400E+00 rms(broyden)= 0.48393E+00 rms(prec ) = 0.59001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.1403 1.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2777.48455832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77693915 PAW double counting = 4756.84251970 -4695.37599521 entropy T*S EENTRO = 0.01876995 eigenvalues EBANDS = -607.61277475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89173555 eV energy without entropy = -90.91050551 energy(sigma->0) = -90.89799220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3808287E+00 (-0.5586907E-01) number of electron 50.0000108 magnetization augmentation part 2.0457678 magnetization Broyden mixing: rms(total) = 0.16815E+00 rms(broyden)= 0.16813E+00 rms(prec ) = 0.22840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2076 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2792.43917387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01569856 PAW double counting = 5475.45880128 -5413.99507155 entropy T*S EENTRO = 0.01881110 eigenvalues EBANDS = -593.51333626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51090682 eV energy without entropy = -90.52971792 energy(sigma->0) = -90.51717719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8557971E-01 (-0.1358878E-01) number of electron 50.0000108 magnetization augmentation part 2.0491912 magnetization Broyden mixing: rms(total) = 0.42748E-01 rms(broyden)= 0.42725E-01 rms(prec ) = 0.85051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 2.3719 1.1114 1.1114 1.4851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2808.46508916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05074964 PAW double counting = 5789.10904500 -5727.70164643 entropy T*S EENTRO = 0.01864732 eigenvalues EBANDS = -578.38039741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42532711 eV energy without entropy = -90.44397444 energy(sigma->0) = -90.43154289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.5422691E-02 (-0.4566670E-02) number of electron 50.0000107 magnetization augmentation part 2.0381281 magnetization Broyden mixing: rms(total) = 0.31779E-01 rms(broyden)= 0.31765E-01 rms(prec ) = 0.54145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 2.2784 2.2784 0.9051 1.1154 1.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2817.18035208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41811191 PAW double counting = 5827.01556237 -5765.62203664 entropy T*S EENTRO = 0.01843780 eigenvalues EBANDS = -570.01299169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41990442 eV energy without entropy = -90.43834222 energy(sigma->0) = -90.42605036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3720143E-02 (-0.6504478E-03) number of electron 50.0000107 magnetization augmentation part 2.0400732 magnetization Broyden mixing: rms(total) = 0.14519E-01 rms(broyden)= 0.14518E-01 rms(prec ) = 0.33016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.6733 1.9704 1.0836 1.0836 1.2256 1.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2818.24128023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37356842 PAW double counting = 5775.80197725 -5714.37615054 entropy T*S EENTRO = 0.01823894 eigenvalues EBANDS = -568.94334232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42362457 eV energy without entropy = -90.44186351 energy(sigma->0) = -90.42970421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3488290E-02 (-0.7343900E-03) number of electron 50.0000107 magnetization augmentation part 2.0449407 magnetization Broyden mixing: rms(total) = 0.13148E-01 rms(broyden)= 0.13137E-01 rms(prec ) = 0.23443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.6216 2.6216 0.9578 1.1305 1.1305 1.0893 1.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2820.56585082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43830049 PAW double counting = 5771.80947885 -5710.36936029 entropy T*S EENTRO = 0.01802143 eigenvalues EBANDS = -566.70106645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42711286 eV energy without entropy = -90.44513429 energy(sigma->0) = -90.43312000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.2728360E-02 (-0.1633270E-03) number of electron 50.0000107 magnetization augmentation part 2.0435008 magnetization Broyden mixing: rms(total) = 0.76389E-02 rms(broyden)= 0.76377E-02 rms(prec ) = 0.14703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6559 3.3807 2.5569 2.0532 0.9277 1.0869 1.0869 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2821.51145247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42744394 PAW double counting = 5752.80123788 -5691.35903636 entropy T*S EENTRO = 0.01806465 eigenvalues EBANDS = -565.74946278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42984122 eV energy without entropy = -90.44790587 energy(sigma->0) = -90.43586277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3051840E-02 (-0.1261877E-03) number of electron 50.0000107 magnetization augmentation part 2.0422771 magnetization Broyden mixing: rms(total) = 0.56471E-02 rms(broyden)= 0.56443E-02 rms(prec ) = 0.90548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7163 4.4265 2.4801 2.3462 1.1364 1.1364 1.0500 0.9061 0.9826 0.9826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2822.93658014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46223891 PAW double counting = 5762.67198046 -5701.23039852 entropy T*S EENTRO = 0.01800664 eigenvalues EBANDS = -564.36150432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43289306 eV energy without entropy = -90.45089970 energy(sigma->0) = -90.43889527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2153544E-02 (-0.3761907E-04) number of electron 50.0000107 magnetization augmentation part 2.0412060 magnetization Broyden mixing: rms(total) = 0.43531E-02 rms(broyden)= 0.43519E-02 rms(prec ) = 0.65076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8003 5.3028 2.6725 2.3544 1.5448 1.0651 1.0651 1.0773 1.0773 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.45603967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47630344 PAW double counting = 5767.99984595 -5706.56154600 entropy T*S EENTRO = 0.01794088 eigenvalues EBANDS = -563.85491511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43504660 eV energy without entropy = -90.45298748 energy(sigma->0) = -90.44102689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1536868E-02 (-0.7259064E-04) number of electron 50.0000107 magnetization augmentation part 2.0430697 magnetization Broyden mixing: rms(total) = 0.33411E-02 rms(broyden)= 0.33371E-02 rms(prec ) = 0.46465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8898 6.0441 3.0235 2.5985 1.8360 1.0253 1.0253 1.1472 1.1472 1.1282 0.9337 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.38161979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46085272 PAW double counting = 5762.77841550 -5701.33565464 entropy T*S EENTRO = 0.01790273 eigenvalues EBANDS = -563.91984391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43658347 eV energy without entropy = -90.45448620 energy(sigma->0) = -90.44255105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7280924E-03 (-0.1368615E-04) number of electron 50.0000107 magnetization augmentation part 2.0430781 magnetization Broyden mixing: rms(total) = 0.21337E-02 rms(broyden)= 0.21334E-02 rms(prec ) = 0.27257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8993 6.6211 3.1491 2.5127 2.1784 1.0409 1.0409 1.1385 1.1385 1.1278 0.8882 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.43521766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46052271 PAW double counting = 5764.88214718 -5703.43951669 entropy T*S EENTRO = 0.01792554 eigenvalues EBANDS = -563.86653655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43731156 eV energy without entropy = -90.45523710 energy(sigma->0) = -90.44328674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2455196E-03 (-0.8420586E-05) number of electron 50.0000107 magnetization augmentation part 2.0427869 magnetization Broyden mixing: rms(total) = 0.81876E-03 rms(broyden)= 0.81723E-03 rms(prec ) = 0.11271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9314 6.9251 3.4099 2.4749 2.4749 1.5766 1.0453 1.0453 1.1585 1.1585 1.0334 1.0334 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.39690431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45822733 PAW double counting = 5765.12712578 -5703.68440732 entropy T*S EENTRO = 0.01792687 eigenvalues EBANDS = -563.90288935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43755708 eV energy without entropy = -90.45548395 energy(sigma->0) = -90.44353270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.1459004E-03 (-0.2298668E-05) number of electron 50.0000107 magnetization augmentation part 2.0425099 magnetization Broyden mixing: rms(total) = 0.47018E-03 rms(broyden)= 0.46968E-03 rms(prec ) = 0.64024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9577 7.3516 4.1298 2.6854 2.2523 1.8089 1.0394 1.0394 1.1308 1.1308 1.0835 1.0835 0.9604 0.8560 0.8560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.40969095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45935694 PAW double counting = 5766.25040281 -5704.80815364 entropy T*S EENTRO = 0.01791948 eigenvalues EBANDS = -563.89090154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43770298 eV energy without entropy = -90.45562246 energy(sigma->0) = -90.44367614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3457114E-04 (-0.3808499E-06) number of electron 50.0000107 magnetization augmentation part 2.0424481 magnetization Broyden mixing: rms(total) = 0.54907E-03 rms(broyden)= 0.54901E-03 rms(prec ) = 0.68702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9875 7.5389 4.2395 2.5169 2.3044 2.3044 1.5744 1.0540 1.0540 1.1871 1.1871 1.0910 1.0910 0.8979 0.8862 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.41641010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45997327 PAW double counting = 5766.53875569 -5705.09663709 entropy T*S EENTRO = 0.01792112 eigenvalues EBANDS = -563.88470436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43773755 eV energy without entropy = -90.45565867 energy(sigma->0) = -90.44371126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4157938E-04 (-0.6835089E-06) number of electron 50.0000107 magnetization augmentation part 2.0424748 magnetization Broyden mixing: rms(total) = 0.28274E-03 rms(broyden)= 0.28264E-03 rms(prec ) = 0.36345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9996 7.7544 4.7292 2.9014 2.6820 2.1229 1.6771 1.0416 1.0416 1.1140 1.1140 1.0968 1.0968 0.9169 0.9169 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.40161666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45941194 PAW double counting = 5765.32248260 -5703.88040032 entropy T*S EENTRO = 0.01792090 eigenvalues EBANDS = -563.89894151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43777913 eV energy without entropy = -90.45570003 energy(sigma->0) = -90.44375276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5768648E-05 (-0.3937134E-06) number of electron 50.0000107 magnetization augmentation part 2.0424748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.30821272 -Hartree energ DENC = -2823.39346504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45894082 PAW double counting = 5765.17472120 -5703.73247016 entropy T*S EENTRO = 0.01791747 eigenvalues EBANDS = -563.90679311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43778490 eV energy without entropy = -90.45570237 energy(sigma->0) = -90.44375739 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7015 2 -79.7043 3 -79.6734 4 -79.6235 5 -93.1033 6 -93.0879 7 -92.9648 8 -92.8380 9 -39.6783 10 -39.6553 11 -39.6300 12 -39.6328 13 -39.6201 14 -39.6584 15 -39.7554 16 -39.7481 17 -39.8835 18 -43.9141 E-fermi : -5.8269 XC(G=0): -2.6539 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0130 2.00000 3 -23.6887 2.00000 4 -23.3704 2.00000 5 -14.1204 2.00000 6 -13.3728 2.00000 7 -12.6414 2.00000 8 -11.5860 2.00000 9 -10.5792 2.00000 10 -9.7738 2.00000 11 -9.4769 2.00000 12 -9.2912 2.00000 13 -9.0551 2.00000 14 -8.6144 2.00000 15 -8.4871 2.00000 16 -8.1994 2.00000 17 -7.9154 2.00000 18 -7.7078 2.00000 19 -7.1720 2.00000 20 -6.8353 2.00000 21 -6.6747 2.00000 22 -6.5671 2.00000 23 -6.3846 2.00058 24 -6.2079 2.02150 25 -5.9860 1.97766 26 -0.0276 0.00000 27 0.0578 0.00000 28 0.5604 0.00000 29 0.6720 0.00000 30 0.7079 0.00000 31 1.1251 0.00000 32 1.3915 0.00000 33 1.5377 0.00000 34 1.6119 0.00000 35 1.7025 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2209 2.00000 2 -24.0134 2.00000 3 -23.6892 2.00000 4 -23.3709 2.00000 5 -14.1206 2.00000 6 -13.3731 2.00000 7 -12.6419 2.00000 8 -11.5862 2.00000 9 -10.5787 2.00000 10 -9.7739 2.00000 11 -9.4794 2.00000 12 -9.2914 2.00000 13 -9.0548 2.00000 14 -8.6148 2.00000 15 -8.4869 2.00000 16 -8.1993 2.00000 17 -7.9165 2.00000 18 -7.7086 2.00000 19 -7.1744 2.00000 20 -6.8366 2.00000 21 -6.6753 2.00000 22 -6.5682 2.00000 23 -6.3871 2.00054 24 -6.2017 2.02353 25 -5.9923 1.99309 26 0.0616 0.00000 27 0.0835 0.00000 28 0.5714 0.00000 29 0.6888 0.00000 30 0.7756 0.00000 31 0.9533 0.00000 32 1.2691 0.00000 33 1.4545 0.00000 34 1.6862 0.00000 35 1.6945 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4377848994 eV energy without entropy= -90.4557023720 energy(sigma->0) = -90.44375739 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.983 0.005 4.221 2 1.233 2.977 0.005 4.215 3 1.237 2.974 0.005 4.216 4 1.245 2.944 0.010 4.200 5 0.672 0.961 0.310 1.942 6 0.670 0.962 0.313 1.945 7 0.676 0.966 0.301 1.942 8 0.687 0.978 0.206 1.870 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.18 15.76 1.15 26.09 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 155.738 User time (sec): 154.946 System time (sec): 0.792 Elapsed time (sec): 155.881 Maximum memory used (kb): 895540. Average memory used (kb): N/A Minor page faults: 134279 Major page faults: 0 Voluntary context switches: 2348